[CP2K-user] [CP2K:21573] DFT/PRINT/CHARGEMOL section not working?
'Martin Otto' via cp2k
cp2k at googlegroups.com
Tue Jun 24 18:17:10 UTC 2025
Dear cp2k developers and community,
i want to investigate the charge distribution between a Au(111) surface and
oxygen. I have already completed the geometry optimization and i now need
to print the corresponding .wfx or .cube files for chargemol.
I saw that there is a DFT/PRINT/CHARGEMOL section but i can't get it to
output anything. The sections DFT/PRINT/E_DENSITY_CUBE and
DFT/PRINT/TOT_DENSITY_CUBE are working fine though...
Since i want to use chargemol i thought it was neat to have a designated
PRINT section, but maybe i can use the total electron density cube files as
well?
I attached the input i used (the wave function restart file was to big for
this sadly). Any help or suggestions is highly appreciated.
Thanks in advance and kind regards,
Martin
--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/cp2k/7ff12cab-f8fd-4179-9f1b-b1e8633055a1n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250624/28e6d900/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k.inp
Type: chemical/x-gamess-input
Size: 1622 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250624/28e6d900/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: AuO2_slab_ads-1.restart
Type: application/octet-stream
Size: 10698 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20250624/28e6d900/attachment.obj>
More information about the CP2K-user
mailing list